(4R)-1-methyl-4-(propan-2-yl)cyclohex-1-ene

• ChemBase ID: 158255
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: CC1=CC[C@@H](CC1)C(C)C
• Canonical SMILES: CC1=CC[C@@H](CC1)C(C)C
• InChI: InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3/t10-/m0/s1
• InChIKey: FAMJUFMHYAFYNU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-methyl-4-(propan-2-yl)cyclohex-1-ene
• IUPAC Traditional name: (4R)-4-isopropyl-1-methylcyclohex-1-ene
• Synonyms: (R)-(+)-4-Isopropyl-1-methylcyclohexene; Carvomenthene; (+)-p-Menth-1-ene; (R)-(+)-4-异丙基-1-甲基环己烯; 香芹孟烯醇; (+)-对-薄荷-1-烯

Database IDs

• CAS Number: 1195-31-9
• EC Number: 214-794-3
• MDL Number: MFCD14585498
• Beilstein Number: 3194398
• PubChem SID: 162252391; 24882787
• PubChem CID: 70954

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5674584
• LogD (pH = 7.4): 3.5674584
• Log P: 3.5674584
• Molar Refractivity: 46.7028 cm^3
• Polarizability: 18.241005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-177 °C(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 0.823 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.457
• Optical Rotation: [α]20/D +110±2°, neat

Safety Information

• UN Number: 2319
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2319 3/PG 3

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18

DETAILS

Sigma Aldrich - 63655

Other Notes
Used as starting material in EPC syntheses; ring cleavage at the double bond by ozonolysis1,2; Or via epoxidation3; Trans-selective ene-reaction with acrylates4